triethylsilyl 4-chlorobenzenesulfonate

C12H19ClO3SSi — CID 87598403

IUPACtriethylsilyl 4-chlorobenzenesulfonate
SMILESCC[Si](CC)(CC)OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClO3SSi/c1-4-18(5-2,6-3)16-17(14,15)12-9-7-11(13)8-10-12/h7-10H,4-6H2,1-3H3
InChIKeyCUNKBCLDUJPOCG-UHFFFAOYSA-N
MW306.89 g/mol
LogP4.05
Rot. Bonds6

About triethylsilyl 4-chlorobenzenesulfonate

triethylsilyl 4-chlorobenzenesulfonate (PubChem CID 87598403) has the molecular formula C12H19ClO3SSi and a molecular weight of 306.89 g/mol. Its IUPAC name is triethylsilyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Nametriethylsilyl 4-chlorobenzenesulfonate
PubChem CID87598403
Molecular FormulaC12H19ClO3SSi
Molecular Weight306.89 g/mol
Exact Mass306.05
IUPAC Nametriethylsilyl 4-chlorobenzenesulfonate
SMILESCC[Si](CC)(CC)OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClO3SSi/c1-4-18(5-2,6-3)16-17(14,15)12-9-7-11(13)8-10-12/h7-10H,4-6H2,1-3H3
InChIKeyCUNKBCLDUJPOCG-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

triethylsilyl 4-ethylbenzenesulfonate
CID 22104928
2-bromoethyl 4-chlorobenzenesulfonate
CID 23272216
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
(propan-2-ylideneamino) 4-chlorobenzenesulfonate
CID 155902962
tris(2-methylpropyl)silyl benzenesulfonate
CID 21103001
4-(4-chlorophenoxy)benzenesulfonyl chloride;ethane
CID 143162061
4-chlorobenzenesulfonic acid;methylsulfanylmethane
CID 175442785
2-cyanoethyl 4-chlorobenzenesulfonate
CID 141412336
N-[(4-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]sulfamoyl chloride
CID 125424620
diethyl (2R,3S)-2-(4-chlorophenyl)sulfonyloxy-3-ethylbutanedioate
CID 171755856
ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220841
3-[(4-chlorophenyl)sulfonylamino]-N-(cyclopropylmethyl)-2-oxobutanamide
CID 139329120

Frequently Asked Questions

What is the IUPAC name of triethylsilyl 4-chlorobenzenesulfonate?
The IUPAC name of triethylsilyl 4-chlorobenzenesulfonate (CID 87598403) is triethylsilyl 4-chlorobenzenesulfonate.
What is the SMILES notation for triethylsilyl 4-chlorobenzenesulfonate?
The canonical SMILES for triethylsilyl 4-chlorobenzenesulfonate is CC[Si](CC)(CC)OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of triethylsilyl 4-chlorobenzenesulfonate?
The InChIKey is CUNKBCLDUJPOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO3SSi/c1-4-18(5-2,6-3)16-17(14,15)12-9-7-11(13)8-10-12/h7-10H,4-6H2,1-3H3.
What are the key properties of triethylsilyl 4-chlorobenzenesulfonate?
triethylsilyl 4-chlorobenzenesulfonate has a molecular weight of 306.89 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethylsilyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 87598403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).